propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate

C12H21F3O2S — CID 87340462

IUPACpropyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-4-6-17-11(16)10(8-9(2)3)18-7-5-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyRGUAWRKEELEWRK-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.04
Rot. Bonds8

About propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate

propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (PubChem CID 87340462) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.

Molecular Properties

Compound Namepropyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
PubChem CID87340462
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Namepropyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
SMILESCCCOC(=O)C(CC(C)C)SCCC(F)(F)F
InChIInChI=1S/C12H21F3O2S/c1-4-6-17-11(16)10(8-9(2)3)18-7-5-12(13,14)15/h9-10H,4-8H2,1-3H3
InChIKeyRGUAWRKEELEWRK-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The IUPAC name of propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate (CID 87340462) is propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate.
What is the SMILES notation for propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The canonical SMILES for propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is CCCOC(=O)C(CC(C)C)SCCC(F)(F)F.
What is the InChIKey of propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
The InChIKey is RGUAWRKEELEWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-4-6-17-11(16)10(8-9(2)3)18-7-5-12(13,14)15/h9-10H,4-8H2,1-3H3.
What are the key properties of propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate?
propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate has a molecular weight of 286.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate is sourced from PubChem (CID 87340462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).